(4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate

C10H13F3O4 — CID 58696613

IUPAC(4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate
SMILESC=CC1COC(C)(COC(=O)CC(F)(F)F)O1
InChIInChI=1S/C10H13F3O4/c1-3-7-5-16-9(2,17-7)6-15-8(14)4-10(11,12)13/h3,7H,1,4-6H2,2H3
InChIKeyMXLZOHPZIDUQGH-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.80
Rot. Bonds4

About (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate

(4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate (PubChem CID 58696613) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate
PubChem CID58696613
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Name(4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate
SMILESC=CC1COC(C)(COC(=O)CC(F)(F)F)O1
InChIInChI=1S/C10H13F3O4/c1-3-7-5-16-9(2,17-7)6-15-8(14)4-10(11,12)13/h3,7H,1,4-6H2,2H3
InChIKeyMXLZOHPZIDUQGH-UHFFFAOYSA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate?
The IUPAC name of (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate (CID 58696613) is (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate?
The canonical SMILES for (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate is C=CC1COC(C)(COC(=O)CC(F)(F)F)O1.
What is the InChIKey of (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate?
The InChIKey is MXLZOHPZIDUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-3-7-5-16-9(2,17-7)6-15-8(14)4-10(11,12)13/h3,7H,1,4-6H2,2H3.
What are the key properties of (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate?
(4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate has a molecular weight of 254.20 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2-methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 58696613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).